N-methyl-3-(2-methyl-1H-indol-1-yl)-N-(1,2-oxazol-3-ylmethyl)propanamide

• ChemBase编号: 538820
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C(N(Cc1nocc1)C)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C17H19N3O2/c1-13-11-14-5-3-4-6-16(14)20(13)9-7-17(21)19(2)12-15-8-10-22-18-15/h3-6,8,10-11H,7,9,12H2,1-2H3
• InChIKey: XLQDLWAFPOPAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methyl-1H-indol-1-yl)-N-(1,2-oxazol-3-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(2-methylindol-1-yl)-N-(1,2-oxazol-3-ylmethyl)propanamide
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.021141
• LogD (pH = 7.4): 2.021141
• Log P: 2.021141
• 摩尔折射率: 85.1229 cm^3
• 极化性: 33.280586 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.32
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5